7-[2-(piperidin-1-yl)acetyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase ID: 419318
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c12c(nc([nH]c1=O)c1cnccc1)CN(C(=O)CN1CCCCC1)CC2
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)c1cccnc1)CN1CCCCC1
• InChI: InChI=1S/C19H23N5O2/c25-17(13-23-8-2-1-3-9-23)24-10-6-15-16(12-24)21-18(22-19(15)26)14-5-4-7-20-11-14/h4-5,7,11H,1-3,6,8-10,12-13H2,(H,21,22,26)
• InChIKey: FRINXKGMVGIGFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-[2-(piperidin-1-yl)acetyl]-2-(pyridin-3-yl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC Traditional name: 7-[2-(piperidin-1-yl)acetyl]-2-(pyridin-3-yl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• Synonyms: 7-(piperidin-1-ylacetyl)-2-pyridin-3-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.983015
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4250479
• LogD (pH = 7.4): -0.6962638
• Log P: -0.38249326
• Molar Refractivity: 99.4206 cm^3
• Polarizability: 37.454487 Å^3
• Polar Surface Area: 77.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.66
• LOG S: -3.19
• Polar Surface Area: 82.19 Å^2
• Rotatable Bonds: 3